OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of HYDNOCARPIC-ACID


Physiochemical Properties
Molecular Weight 252.398 nRot 11
Heavy Atom Molecular Weight 224.174 nRig 6
Exact Molecular Weight 252.209 nRing 1
Solubility: LogS -4.461 nHRing 0
Solubility: LogP 5.979 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 46.9942
nHD 1 BPOL 28.9578
Medicinal Chemistry Properties
QED 0.418
Synth 2.711
Natural Product Likeliness 1.254
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.011
CACO-2 -4.939
Distribution
MDCK 0.0000311
BBB 0.277
PPB 0.983028
VDSS 0.589
Metabolism
FU 0.0111594
CYP1A2-inh 0.167
CYP1A2-sub 0.325
CYP2c19-inh 0.065
CYP2c19-sub 0.189
CYP2c9-inh 0.317
CYP2c9-sub 0.98
CYP2d6-inh 0.009
CYP2d6-sub 0.259
CYP3a4-inh 0.105
CYP3a4-sub 0.038
Excretion
CL 1.957
T12 0.651
Toxicity
hERG 0.015
Ames 0.007
ROA 0.017
SkinSen 0.925
Carcinogencity 0.127
EI 0.976
Respiratory 0.832
NR-Aromatase 0.067
Antiviral Prediction
Antiviral Yes
Prediction 0.734172
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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